GENERAL INFO
| Title: | triflusulfuron_CONF791_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428566 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19F3N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.781289 |
| S1 | N11 | 1.663508 |
| S1 | O5 | 1.453792 |
| S1 | O6 | 1.444451 |
| F2 | C33 | 1.336209 |
| F3 | C33 | 1.336950 |
| F4 | C33 | 1.336434 |
| O7 | C31 | 1.430497 |
| O7 | C24 | 1.315658 |
| O8 | C24 | 1.204055 |
| O9 | C25 | 1.211968 |
| O10 | C32 | 1.413602 |
| O10 | C28 | 1.324490 |
| N11 | C25 | 1.363725 |
| N11 | H52 | 1.032306 |
| N12 | C25 | 1.378729 |
| N12 | C26 | 1.371275 |
| N12 | H40 | 1.012680 |
| N13 | C29 | 1.451790 |
| N13 | C30 | 1.447721 |
| N13 | C27 | 1.328475 |
| N14 | C27 | 1.342855 |
| N14 | C26 | 1.319191 |
| N15 | C26 | 1.324481 |
| N15 | C28 | 1.323758 |
| N16 | C27 | 1.341815 |
| N16 | C28 | 1.309098 |
| C17 | C18 | 1.402249 |
| C17 | C19 | 1.401250 |
| C18 | C22 | 1.501537 |
| C18 | C20 | 1.396872 |
| C19 | C24 | 1.498946 |
| C19 | C21 | 1.384440 |
| C20 | C23 | 1.379783 |
| C20 | H34 | 1.082263 |
| C21 | C23 | 1.384546 |
| C21 | H35 | 1.082255 |
| C22 | H38 | 1.089271 |
| C22 | H37 | 1.088406 |
| C22 | H36 | 1.086118 |
| C23 | H39 | 1.081861 |
| C29 | H41 | 1.089951 |
| C29 | H42 | 1.089588 |
| C29 | H43 | 1.086940 |
| C30 | H46 | 1.090907 |
| C30 | H45 | 1.090728 |
| C30 | H44 | 1.084207 |
| C31 | H47 | 1.090129 |
| C31 | H48 | 1.089917 |
| C31 | H49 | 1.086225 |
| C32 | C33 | 1.509157 |
| C32 | H51 | 1.092702 |
| C32 | H50 | 1.092266 |
Solvation input
| CPCM Dielectric | -0.04794289Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2137.15646755 | Eh |
| Nuclear Repulsion | 3864.46087783 | Eh |
| Electronic Energy | -6001.61734539 | Eh |
| One Electron Energy | -10624.42680816 | Eh |
| Two Electron Energy | 4622.80946277 | Eh |
| Potential Energy | -4266.71475217 | Eh |
| Kinetic Energy | 2129.55828461 | Eh |
| Virial Ratio | 2.00356796 | |
| Dispersion correction | -0.030154570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.64300 | -41.63505 | 1.00794 |
| y | 9.01306 | -5.63948 | 3.37358 |
| z | -12.87794 | 13.01809 | 0.14016 |
| μ [Debye] | 8.95659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15646755 | Eh |
| Final Single Point Energy | -2137.18662212 | |
| CPCM Dielectric | -0.04794289 | Eh |
| Nuclear Repulsion | 3864.46087783 | Eh |
| Dispersion correction | -0.030154570 | Eh |
Report data
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